tert-butyl (6Z,8R)-8-(acetyloxymethyl)-3,4,5,8-tetrahydro-2H-azocine-1-carboxylate

C15H25NO4 — CID 11065951

IUPACtert-butyl (6Z,8R)-8-(acetyloxymethyl)-3,4,5,8-tetrahydro-2H-azocine-1-carboxylate
SMILESCC(=O)OC[C@H]1/C=C\CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4/c1-12(17)19-11-13-9-7-5-6-8-10-16(13)14(18)20-15(2,3)4/h7,9,13H,5-6,8,10-11H2,1-4H3/b9-7-/t13-/m1/s1
InChIKeyBGCOKQHKFRHKJB-FNOHHLHBSA-N
MW283.37 g/mol
LogP2.90
Rot. Bonds2

About tert-butyl (6Z,8R)-8-(acetyloxymethyl)-3,4,5,8-tetrahydro-2H-azocine-1-carboxylate

tert-butyl (6Z,8R)-8-(acetyloxymethyl)-3,4,5,8-tetrahydro-2H-azocine-1-carboxylate (PubChem CID 11065951) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is tert-butyl (6Z,8R)-8-(acetyloxymethyl)-3,4,5,8-tetrahydro-2H-azocine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (6Z,8R)-8-(acetyloxymethyl)-3,4,5,8-tetrahydro-2H-azocine-1-carboxylate
PubChem CID11065951
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Nametert-butyl (6Z,8R)-8-(acetyloxymethyl)-3,4,5,8-tetrahydro-2H-azocine-1-carboxylate
SMILESCC(=O)OC[C@H]1/C=C\CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4/c1-12(17)19-11-13-9-7-5-6-8-10-16(13)14(18)20-15(2,3)4/h7,9,13H,5-6,8,10-11H2,1-4H3/b9-7-/t13-/m1/s1
InChIKeyBGCOKQHKFRHKJB-FNOHHLHBSA-N
XLogP2.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hept-6-en-3-yl] acetate
CID 25137291
1-O-tert-butyl 8-O-methyl (6Z)-3,4,5,8-tetrahydro-2H-azocine-1,8-dicarboxylate
CID 42636781
tert-butyl (2S)-2-[(1S)-1-acetyloxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134859693
tert-butyl 5,5-bis(acetyloxymethyl)-2H-pyrrole-1-carboxylate
CID 10870707
1-(Tert-butyl) 2-ethyl (S)-2,5-dihydro-1H-pyrrole-1,2-dicarboxylate
CID 14842656
(R)-2,5dihydro-pyrrole-1,2-dicarboxylic acid 1-tert-butyl ester 2-ethyl ester
CID 53653320
N-(2-methoxy-ethyl)-N-(cyclohex-3-enyl)-carbamic acid tert-butyl ester
CID 66707757
1-O-tert-butyl 2-O-methyl (2S)-4-prop-2-enyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 169193595
tert-butyl (2R,3Z)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-8-oxo-2,5,6,7-tetrahydroazocine-1-carboxylate
CID 10522168
tert-butyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate
CID 11369223
tert-butyl (2R)-2-(acetyloxymethyl)-2,5-dihydropyrrole-1-carboxylate
CID 11831563
tert-butyl (2S,5R)-2,5-bis(acetyloxymethyl)-2,5-dihydropyrrole-1-carboxylate
CID 11850491

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6Z,8R)-8-(acetyloxymethyl)-3,4,5,8-tetrahydro-2H-azocine-1-carboxylate?
The IUPAC name of tert-butyl (6Z,8R)-8-(acetyloxymethyl)-3,4,5,8-tetrahydro-2H-azocine-1-carboxylate (CID 11065951) is tert-butyl (6Z,8R)-8-(acetyloxymethyl)-3,4,5,8-tetrahydro-2H-azocine-1-carboxylate.
What is the SMILES notation for tert-butyl (6Z,8R)-8-(acetyloxymethyl)-3,4,5,8-tetrahydro-2H-azocine-1-carboxylate?
The canonical SMILES for tert-butyl (6Z,8R)-8-(acetyloxymethyl)-3,4,5,8-tetrahydro-2H-azocine-1-carboxylate is CC(=O)OC[C@H]1/C=C\CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6Z,8R)-8-(acetyloxymethyl)-3,4,5,8-tetrahydro-2H-azocine-1-carboxylate?
The InChIKey is BGCOKQHKFRHKJB-FNOHHLHBSA-N. The full InChI is InChI=1S/C15H25NO4/c1-12(17)19-11-13-9-7-5-6-8-10-16(13)14(18)20-15(2,3)4/h7,9,13H,5-6,8,10-11H2,1-4H3/b9-7-/t13-/m1/s1.
What are the key properties of tert-butyl (6Z,8R)-8-(acetyloxymethyl)-3,4,5,8-tetrahydro-2H-azocine-1-carboxylate?
tert-butyl (6Z,8R)-8-(acetyloxymethyl)-3,4,5,8-tetrahydro-2H-azocine-1-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6Z,8R)-8-(acetyloxymethyl)-3,4,5,8-tetrahydro-2H-azocine-1-carboxylate is sourced from PubChem (CID 11065951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).